PUBCHEM-ZINC04102417

MMsINC code: MMs03091893

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₆
• SMILES: Oc1c(cccc1O)C(=O)NC(CCCCNC(=O)c1cccc(O)c1O)CN
• InChI: InChI=1/C20H25N3O6/c21-11-12(23-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-22-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,24-27H,1-2,5,10-11,21H2,(H,22,28)(H,23,29)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=103.985 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.435 g/mol
• logS: -2.32035
• SlogP: 1.1664
• Reactive groups: 0

Topological Properties

• Globularity: 0.0405564
• Sterimol/B1: 3.0699
• Sterimol/B2: 4.49499
• Sterimol/B3: 4.92581
• Sterimol/B4: 6.57375
• Sterimol/L: 20.0007

Surface and Volume Properties

• Accessible surface: 702.668
• Positive charged surface: 483.814
• Negative charged surface: 218.855
• Volume: 375.875
• Hydrophobic surface: 421.198
• Hydrophilic surface: 281.47

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0